Preferential Site of Gd in Gd-Doped Fe₃O₄ Nanopowder

Authors: Kim, Yong-Il; Im, Won Bin; Jeon, Min Ku; Lee, Yun-Hee; Kim, Ki-Bok; Ryu, Kwon-Sang

Source: Journal of Nanoscience and Nanotechnology, Volume 11, Number 1, January 2011 , pp. 810-814(5)

Publisher: American Scientific Publishers

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Abstract:

Both structural refinement using X-ray powder diffraction data and energy calculation using quantum mechanics were used to determine the site preference and the amount of Gd in the host lattice of Gd doped Fe₃O₄ [Gd_xFe_3−xO₄ (x = 0.1)] nanopowder prepared by the sonochemical method. Among possible cation-disorder models, the model proposed by structural refinement, in which Gd ions might preferentially occupy the octahedral sites in Gd doped Fe₃O₄ having the inverse spinel structure, was confirmed by geometry energy calculation using a first-principle based on the density-functional theory. The final converged weighted R-factor, R_wp, and the goodness-of-fit indicator, S (= R_wp/R_e) were 6.73% and 1.22, respectively. The occupancy of Gd ions occupying octahedral sites was 0.04(2).

Keywords: MAGNETIC NANOPARTICLES; GD-DOPED FE3O4; STRUCTURAL REFINEMENT; SITE PREFERENCE; QUANTUM MECHANICS

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jnn.2011.3184

Publication date: 2011-01-01

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